1,5-dichloro-1,5-dicyclohexylpentan-3-one

C17H28Cl2O — CID 57145786

IUPAC1,5-dichloro-1,5-dicyclohexylpentan-3-one
SMILESO=C(CC(Cl)C1CCCCC1)CC(Cl)C1CCCCC1
InChIInChI=1S/C17H28Cl2O/c18-16(13-7-3-1-4-8-13)11-15(20)12-17(19)14-9-5-2-6-10-14/h13-14,16-17H,1-12H2
InChIKeyOOLQCHPUMCXIAH-UHFFFAOYSA-N
MW319.32 g/mol
LogP5.71
Rot. Bonds6

About 1,5-dichloro-1,5-dicyclohexylpentan-3-one

1,5-dichloro-1,5-dicyclohexylpentan-3-one (PubChem CID 57145786) has the molecular formula C17H28Cl2O and a molecular weight of 319.32 g/mol. Its IUPAC name is 1,5-dichloro-1,5-dicyclohexylpentan-3-one.

Molecular Properties

Compound Name1,5-dichloro-1,5-dicyclohexylpentan-3-one
PubChem CID57145786
Molecular FormulaC17H28Cl2O
Molecular Weight319.32 g/mol
Exact Mass318.15
IUPAC Name1,5-dichloro-1,5-dicyclohexylpentan-3-one
SMILESO=C(CC(Cl)C1CCCCC1)CC(Cl)C1CCCCC1
InChIInChI=1S/C17H28Cl2O/c18-16(13-7-3-1-4-8-13)11-15(20)12-17(19)14-9-5-2-6-10-14/h13-14,16-17H,1-12H2
InChIKeyOOLQCHPUMCXIAH-UHFFFAOYSA-N
XLogP5.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.32
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-1,5-dicyclohexylpentan-3-one?
The IUPAC name of 1,5-dichloro-1,5-dicyclohexylpentan-3-one (CID 57145786) is 1,5-dichloro-1,5-dicyclohexylpentan-3-one.
What is the SMILES notation for 1,5-dichloro-1,5-dicyclohexylpentan-3-one?
The canonical SMILES for 1,5-dichloro-1,5-dicyclohexylpentan-3-one is O=C(CC(Cl)C1CCCCC1)CC(Cl)C1CCCCC1.
What is the InChIKey of 1,5-dichloro-1,5-dicyclohexylpentan-3-one?
The InChIKey is OOLQCHPUMCXIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Cl2O/c18-16(13-7-3-1-4-8-13)11-15(20)12-17(19)14-9-5-2-6-10-14/h13-14,16-17H,1-12H2.
What are the key properties of 1,5-dichloro-1,5-dicyclohexylpentan-3-one?
1,5-dichloro-1,5-dicyclohexylpentan-3-one has a molecular weight of 319.32 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-1,5-dicyclohexylpentan-3-one is sourced from PubChem (CID 57145786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).